(2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium

C25H32N2+2 — CID 7353369

IUPAC(2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium
SMILESC#C[C@@H]1C[NH+](C23CC4CC(CC(C4)C2)C3)C[C@H](C#C)[NH+]1Cc1ccccc1
InChIInChI=1S/C25H30N2/c1-3-23-17-26(25-13-20-10-21(14-25)12-22(11-20)15-25)18-24(4-2)27(23)16-19-8-6-5-7-9-19/h1-2,5-9,20-24H,10-18H2/p+2/t20?,21?,22?,23-,24+,25?
InChIKeyRZPRZMVXVOSGBW-VSWHNUGGSA-P
MW360.55 g/mol
LogP0.94
Rot. Bonds3

About (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium

(2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium (PubChem CID 7353369) has the molecular formula C25H32N2+2 and a molecular weight of 360.55 g/mol. Its IUPAC name is (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium.

Molecular Properties

Compound Name(2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium
PubChem CID7353369
Molecular FormulaC25H32N2+2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC Name(2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium
SMILESC#C[C@@H]1C[NH+](C23CC4CC(CC(C4)C2)C3)C[C@H](C#C)[NH+]1Cc1ccccc1
InChIInChI=1S/C25H30N2/c1-3-23-17-26(25-13-20-10-21(14-25)12-22(11-20)15-25)18-24(4-2)27(23)16-19-8-6-5-7-9-19/h1-2,5-9,20-24H,10-18H2/p+2/t20?,21?,22?,23-,24+,25?
InChIKeyRZPRZMVXVOSGBW-VSWHNUGGSA-P
XLogP0.94
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-prop-2-ynyladamantan-1-amine
CID 86288978
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine
CID 7353370
1-(1-adamantyl)-2-phenylethanamine
CID 63416547
2-adamantyl dibenzyl phosphate
CID 102280168
1-adamantyl-(3-benzyl-1-adamantyl)phosphane
CID 91006750
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7288951
2-benzyl-2-azatricyclo[3.3.1.13,7]decan-1-ol
CID 56665110
N-(1-adamantylmethyl)benzenesulfonamide
CID 22206704
2-(1-adamantyl)-1-benzyl-1-(2-phenylethyl)hydrazine
CID 90870934
1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 159995521
1-benzylazetidin-1-ium-3-ol chloride
CID 11458298

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium?
The IUPAC name of (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium (CID 7353369) is (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium.
What is the SMILES notation for (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium?
The canonical SMILES for (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium is C#C[C@@H]1C[NH+](C23CC4CC(CC(C4)C2)C3)C[C@H](C#C)[NH+]1Cc1ccccc1.
What is the InChIKey of (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium?
The InChIKey is RZPRZMVXVOSGBW-VSWHNUGGSA-P. The full InChI is InChI=1S/C25H30N2/c1-3-23-17-26(25-13-20-10-21(14-25)12-22(11-20)15-25)18-24(4-2)27(23)16-19-8-6-5-7-9-19/h1-2,5-9,20-24H,10-18H2/p+2/t20?,21?,22?,23-,24+,25?.
What are the key properties of (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium?
(2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium has a molecular weight of 360.55 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium is sourced from PubChem (CID 7353369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).